4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C27H25ClN2O — CID 17239523

About 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17239523) has the molecular formula C27H25ClN2O and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17239523
• Molecular Formula: C27H25ClN2O
• Molecular Weight: 428.96 g/mol
• Exact Mass: 428.17
• IUPAC Name: 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: O=C(NCCc1ccccc1)c1cccc2c1NC(c1ccccc1Cl)C1CC=CC21
• InChI: InChI=1S/C27H25ClN2O/c28-24-15-5-4-10-22(24)25-20-12-6-11-19(20)21-13-7-14-23(26(21)30-25)27(31)29-17-16-18-8-2-1-3-9-18/h1-11,13-15,19-20,25,30H,12,16-17H2,(H,29,31)
• InChIKey: QDIREBXREDKKSI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.96
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17239523) is 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is O=C(NCCc1ccccc1)c1cccc2c1NC(c1ccccc1Cl)C1CC=CC21.

What is the InChIKey of 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is QDIREBXREDKKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O/c28-24-15-5-4-10-22(24)25-20-12-6-11-19(20)21-13-7-14-23(26(21)30-25)27(31)29-17-16-18-8-2-1-3-9-18/h1-11,13-15,19-20,25,30H,12,16-17H2,(H,29,31).

What are the key properties of 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17239523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).